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Molecule
1-Isoquinolinecarbonitrile
CAS: 1198-30-7 · C10H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1198-30-7
- Molecular Formula
- C10H6N2
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
1198-30-7
SMILES
N#Cc1nccc2ccccc12
InChI Key
HJHXYSBRTVFEDD-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
Names and Synonyms
- 1-Isoquinolinecarbonitrile Synonym
- 1-Isoquinolinecarbonitrile Synonym
- Isoquinaldonitrile Synonym
- 1-Cyanoisoquinoline Synonym
- NSC 203335 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.17199999999997 g/mol | RDKit | |
| 154.172 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=HJHXYSBRTVFEDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-89.5 °C | CAS Common Chemistry |
| Name | 1-Isoquinolinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 2.10648 | RDKit |
| 2.1065 | RDKit | |
| Molar Refractivity | 46.45800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 154.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6N2.
